2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid

C13H20N2O3 — CID 62386249

IUPAC2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid
SMILESCc1nn(CC2CCOCC2)c(C)c1CC(=O)O
InChIInChI=1S/C13H20N2O3/c1-9-12(7-13(16)17)10(2)15(14-9)8-11-3-5-18-6-4-11/h11H,3-8H2,1-2H3,(H,16,17)
InChIKeyNMZQZIFIGLYYRV-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.55
Rot. Bonds4

About 2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid (PubChem CID 62386249) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid
PubChem CID62386249
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid
SMILESCc1nn(CC2CCOCC2)c(C)c1CC(=O)O
InChIInChI=1S/C13H20N2O3/c1-9-12(7-13(16)17)10(2)15(14-9)8-11-3-5-18-6-4-11/h11H,3-8H2,1-2H3,(H,16,17)
InChIKeyNMZQZIFIGLYYRV-UHFFFAOYSA-N
XLogP1.55
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid (CID 62386249) is 2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid is Cc1nn(CC2CCOCC2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid?
The InChIKey is NMZQZIFIGLYYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9-12(7-13(16)17)10(2)15(14-9)8-11-3-5-18-6-4-11/h11H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid has a molecular weight of 252.31 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 62386249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).